4-fluoro-N-{2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide

• ChemBase ID: 355537
• Molecular Formular: C16H20FN5O
• Molecular Mass: 317.3613032
• Monoisotopic Mass: 317.16518851
• SMILES: n1nn(cc1C1CNCCC1)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C16H20FN5O/c17-14-5-3-12(4-6-14)16(23)19-8-9-22-11-15(20-21-22)13-2-1-7-18-10-13/h3-6,11,13,18H,1-2,7-10H2,(H,19,23)
• InChIKey: NIGSCVJAZMZFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{2-[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]ethyl}benzamide
• Synonyms: 4-fluoro-N-[2-(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.744593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7610588
• LogD (pH = 7.4): -0.7759297
• Log P: 1.4298247
• Molar Refractivity: 96.468 cm^3
• Polarizability: 31.998865 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -2.9
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5